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- ChemComp-V6U: methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: V6U
NameName: methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate

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Chemical information

Composition
Formula: C17H16ClN5O2 / Number of atoms: 41 / Formula weight: 357.794 / Formal charge: 0
Others

8cnh

Type: non-polymer / PDB classification: HETAIN / Three letter code: V6U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CNH
History
Create componentFeb 23, 2023
Initial releaseApr 26, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COC(=O)c1ccccc1Cc2cn(C)nc2c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccccc1Cc2cn(C)nc2c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3C(=O)OC

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InChI

InChI 1.06InChI=1S/C17H16ClN5O2/c1-23-9-11(7-10-5-3-4-6-12(10)16(24)25-2)15(22-23)13-8-14(18)21-17(19)20-13/h3-6,8-9H,7H2,1-2H3,(H2,19,20,21)

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InChIKey

InChI 1.06FIUGGTKIGCZJJN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8cnh:
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-10512

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